{2-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}urea

• ChemBase编号: 679006
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CCNC(=O)N)csc2c1cccc2
• Canonical SMILES: NC(=O)NCCN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C20H21N3O3S/c21-20(25)22-5-6-23-7-8-26-19-14(11-23)9-13(10-17(19)24)16-12-27-18-4-2-1-3-15(16)18/h1-4,9-10,12,24H,5-8,11H2,(H3,21,22,25)
• InChIKey: UJOHWUNCTOUIDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}urea
• IUPAC传统名: 2-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethylurea
• 别名: N-{2-[7-(1-benzothien-3-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 9.600028
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3560823
• LogD (pH = 7.4): 2.4258432
• Log P: 2.4934485
• 摩尔折射率: 105.6224 cm^3
• 极化性: 42.91089 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.43
• LOG S: -4.92
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 4